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Ho2TmPuTl4

Alexandria ALEX

Alex-ID: agm004807948 · Space group: R-3m (#166)

Basic Information

Formula
Ho2TmPuTl4
Alex-ID
agm004807948
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
217.87
ų
Cell a
5.3585
Å
Cell b
5.3585
Å
Cell c
9.2915
Å
α angle
73.24
°
β angle
73.24
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2TmPuTl4
Ho
2.00 · 25.0%
Tm
1.00 · 12.5%
Pu
1.00 · 12.5%
Tl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.2210
eV/atom
Corrected total energy
-39.1938
eV
Raw total energy
-39.1938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5029
Total magnetisation
6.3567
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Ho2TmTl3 HoTm2Tl3 HoTl3 Pu

Computed at

2022-07-14 08:51:21.347322

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004807948).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004807948
data_agm004807948
_cell_length_a     5.35854
_cell_length_b     5.35854
_cell_length_c     9.29152
_cell_angle_alpha  73.24042
_cell_angle_beta   73.24042
_cell_angle_gamma  60.00000
_cell_volume       217.86805
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ho1 Ho 0.75163 0.75163 0.74510 1.00000
  Ho2 Ho 0.24837 0.24837 0.25490 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.37288 0.37288 0.88137 1.00000
  Tl2 Tl 0.87724 0.87724 0.36829 1.00000
  Tl3 Tl 0.12276 0.12276 0.63171 1.00000
  Tl4 Tl 0.62712 0.62712 0.11863 1.00000
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